<div dir="ltr">Well I'm running a 2nd generation Car-Parrinello scheme, so only one OT SCF corrector step is being applied at each MD step. Does this mean I am looking at a hardware problem? Should I take this up with the NERSC people who manage the hardware? On Monday, May 12, 2014 1:38:01 AM UTC-7, jgh wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Hi the big question is if this is due to increased work (meaning additional SCF steps) or problems with the computer hardware (probably the communication). You are running an unrestricted calculation. This could cause problems (in convergence) if you are having a strongly spin polarized entity in your water sample. But without more information ... regards Juerg -------------------------------------------------------------- Juerg Hutter Phone : ++41 44 635 4491 Institut für Chemie FAX : ++41 44 635 6838 Universität Zürich E-mail: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="aUZVc6JOmUwJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">hut...@chem.uzh.ch</a> Winterthurerstrasse 190 CH-8057 Zürich, Switzerland --------------------------------------------------------------- -----<a href="javascript:" target="_blank" gdf-obfuscated-mailto="aUZVc6JOmUwJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> wrote: ----- To: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="aUZVc6JOmUwJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> From: August Melcher Sent by: <a href="javascript:" target="_blank" gdf-obfuscated-mailto="aUZVc6JOmUwJ" onmousedown="this.href='javascript:';return true;" onclick="this.href='javascript:';return true;">cp...@googlegroups.com</a> Date: 05/12/2014 03:00AM Subject: [CP2K:5266] Re: Orbital Transformation in MD My system is a 128 water box, see input file below for the rest of the details. I'm running on Edison (Cray XC30) at NERSC <a href="https://www.nersc.gov/users/computational-systems/edison/" target="_blank" onmousedown="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.nersc.gov%2Fusers%2Fcomputational-systems%2Fedison%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNG2_jJeIsT-nyVsXk_ePFmWSBBddQ';return true;" onclick="this.href='https://www.google.com/url?q\75https%3A%2F%2Fwww.nersc.gov%2Fusers%2Fcomputational-systems%2Fedison%2F\46sa\75D\46sntz\0751\46usg\75AFQjCNG2_jJeIsT-nyVsXk_ePFmWSBBddQ';return true;">https://www.nersc.gov/users/computational-systems/edison/</a> I'm running a 2nd generation Car-Parrinello molecular dynamics scheme (<a href="http://pubs.acs.org/doi/abs/10.1021/ct800417q" target="_blank" onmousedown="this.href='http://www.google.com/url?q\75http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct800417q\46sa\75D\46sntz\0751\46usg\75AFQjCNFQkY8cuxbX0iUKVmBzqosbmXlK6A';return true;" onclick="this.href='http://www.google.com/url?q\75http%3A%2F%2Fpubs.acs.org%2Fdoi%2Fabs%2F10.1021%2Fct800417q\46sa\75D\46sntz\0751\46usg\75AFQjCNFQkY8cuxbX0iUKVmBzqosbmXlK6A';return true;">http://pubs.acs.org/doi/abs/10.1021/ct800417q</a>) Starting with the same input, sometimes once the restart history is filled each step stays around ~5-6s and I obtain what seems to be optimal timing. Sometimes however, the timing for certain steps spikes way up (see attached .ener files for details). Does anyone know why this happens and how it could possibly be avoided? &FORCE_EVAL METHOD Quickstep &DFT UKS WFN_RESTART_FILE_NAME /global/u1/a/amelcher/restarts_data/new2CPMD/128equil2CPMD-RESTART.wfn BASIS_SET_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/GTH_BASIS_SETS POTENTIAL_FILE_NAME /global/u1/a/amelcher/soft/cp2k/cp2k/tests/QS/GTH_POTENTIALS &MGRID NGRIDS 4 CUTOFF 320 &END MGRID &QS WF_INTERPOLATION ASPC EXTRAPOLATION_ORDER 7 &END QS &SCF EPS_SCF 1.0E-7 EPS_SCF_HIST 1.0E-5 SCF_GUESS atomic MAX_SCF 40 MAX_SCF_HIST 1 &OT T PRECONDITIONER FULL_KINETIC ALGORITHM IRAC MINIMIZER DIIS STEPSIZE 0.1 &END OT &OUTER_SCF EPS_SCF 1.0E-7 MAX_SCF 50 &END OUTER_SCF &PRINT &RESTART_HISTORY ADD_LAST NUMERIC BACKUP_COPIES 7 FILENAME =/global/u1/a/amelcher/newirac/128equil2CPMD-RESTART.wfn &EACH __ROOT__ 1 MD 1 QS_SCF 0 &END EACH &END RESTART_HISTORY &END PRINT &END SCF &XC &XC_FUNCTIONAL PBE &END XC_FUNCTIONAL &END XC &PRINT &END PRINT &END DFT &SUBSYS &CELL ABC 15.745248 15.745248 15.745248 &END CELL &TOPOLOGY COORDINATE XYZ COORD_FILE_NAME /global/u1/a/amelcher/coord_files/128water.xyz &END TOPOLOGY &KIND O BASIS_SET TZV2P-GTH POTENTIAL GTH-PBE-q6 &END KIND &KIND H BASIS_SET TZV2P-GTH POTENTIAL GTH-PBE-q1 &END KIND &END SUBSYS &END FORCE_EVAL &GLOBAL PROJECT 128equil2CPMD RUN_TYPE MD PRINT_LEVEL LOW &END GLOBAL &MOTION &MD ENSEMBLE LANGEVIN &LANGEVIN GAMMA 1.35E-5 NOISY_GAMMA 8.65E-5 &END LANGEVIN STEPS 1000000 TIMESTEP 0.5 &END MD &END MOTION -- You received this message because you are subscribed to the Google Groups "cp2k" group. 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For more options, visit <a href="https://groups.google.com/d/optout" target="_blank" onmousedown="this.href='https://groups.google.com/d/optout';return true;" onclick="this.href='https://groups.google.com/d/optout';return true;">https://groups.google.com/d/optout</a>. [attachment "1-1.ener" removed by Jürg Hutter/at/UZH] [attachment "2-1.ener" removed by Jürg Hutter/at/UZH] [attachment "3-1.ener" removed by Jürg Hutter/at/UZH] </blockquote></div>